#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015270.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2015270_Fobs loop_ _publ_author_name 'Stahl, Kenny' 'Andersen, Jens E. T.' 'Christgau, Stephan' _publ_section_title ; Strontium diibuprofenate dihydrate, strontium malonate sesquihydrate, strontium diascorbate dihydrate and strontium 2-oxidobenzoate hydrate at 120K ; _journal_coeditor_code SK1898 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m144 _journal_page_last m149 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.710 _cell_angle_gamma 90.000 _cell_length_a 14.3345 _cell_length_b 7.3458 _cell_length_c 11.5075 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.6956 _[local]_cod_data_source_file sk1898IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' malosm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 354.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 11194.10 11283.45 283.25 o 4 0 0 24042.01 24154.89 950.42 o 6 0 0 125756.75 104037.30 2851.03 o 8 0 0 249.84 312.72 11.95 o 10 0 0 16613.83 17160.08 300.37 o 12 0 0 26698.26 26327.24 458.64 o 14 0 0 16.69 13.93 13.22 o 16 0 0 4370.81 4337.09 115.65 o 18 0 0 10529.57 10578.55 342.18 o 1 1 0 8318.22 8785.23 106.17 o 3 1 0 124.57 107.60 8.98 o 5 1 0 9990.44 10358.04 125.74 o 7 1 0 102.18 101.70 6.80 o 9 1 0 2633.38 2575.15 41.71 o 11 1 0 8474.49 8658.40 120.36 o 13 1 0 2109.43 1947.22 33.90 o 15 1 0 637.18 598.96 20.35 o 17 1 0 3186.69 3070.47 71.76 o 0 2 0 66655.77 67241.00 1134.80 o 2 2 0 112.16 128.00 4.20 o 4 2 0 35708.72 37222.87 448.24 o 6 2 0 28391.33 29913.48 359.10 o 8 2 0 160.43 205.79 6.69 o 10 2 0 12759.25 12687.80 170.14 o 12 2 0 6128.25 5984.86 97.19 o 14 2 0 44.40 52.98 9.15 o 16 2 0 5145.03 5049.05 78.30 o 18 2 0 5831.10 5649.72 99.70 o 1 3 0 51238.05 51089.27 541.56 o 3 3 0 14.47 26.56 6.79 o 5 3 0 48261.74 49438.85 644.54 o 7 3 0 16027.94 16407.99 218.32 o 9 3 0 36.95 36.44 6.89 o 11 3 0 13248.19 13480.76 182.13 o 13 3 0 8046.29 7601.39 123.20 o 15 3 0 1426.35 1290.00 31.27 o 17 3 0 8593.99 8423.79 124.84 o 0 4 0 385.81 399.60 26.16 o 2 4 0 2769.73 3132.82 36.34 o 4 4 0 2502.57 2675.23 33.89 o 6 4 0 1154.37 1213.57 42.17 o 8 4 0 229.12 208.44 11.10 o 10 4 0 70.75 66.42 9.25 o 12 4 0 2119.45 1995.28 36.75 o 14 4 0 72.86 62.14 16.75 o 16 4 0 65.90 42.48 11.95 o 18 4 0 1449.61 1448.54 81.51 o 1 5 0 7431.26 7354.10 80.84 o 3 5 0 281.99 293.15 11.63 o 5 5 0 12574.60 12959.59 175.99 o 7 5 0 4527.35 4583.46 69.86 o 9 5 0 232.08 243.49 12.95 o 11 5 0 6377.56 6498.91 116.40 o 13 5 0 5753.87 5664.39 98.65 o 15 5 0 807.62 730.85 28.06 o 17 5 0 5777.87 5613.40 117.37 o 0 6 0 15116.61 15212.79 414.66 o 2 6 0 650.46 566.99 14.00 o 4 6 0 1890.54 1816.80 33.88 o 6 6 0 11097.68 11445.68 158.22 o 8 6 0 2486.43 2459.93 44.28 o 10 6 0 1395.86 1382.93 31.70 o 12 6 0 5930.20 5699.34 107.75 o 14 6 0 661.58 661.74 27.73 o 16 6 0 2275.40 2396.08 110.76 o 1 7 0 190.20 185.51 9.57 o 3 7 0 103.50 105.96 13.54 o 5 7 0 78.48 91.70 11.98 o 7 7 0 86.35 84.60 13.11 o 9 7 0 27.31 18.38 13.90 o 11 7 0 48.23 44.97 17.47 o 13 7 0 515.52 507.80 29.46 o 0 8 0 8913.24 9072.13 207.31 o 2 8 0 2384.35 2326.39 47.78 o 4 8 0 2288.52 2250.70 47.77 o 6 8 0 3752.13 3841.41 120.34 o 8 8 0 1668.13 1643.40 68.70 o 10 8 0 3263.12 3298.48 135.18 o 12 8 0 4439.08 4595.13 171.04 o 1 9 0 3539.67 3584.63 95.96 o 3 9 0 5.66 -2.49 16.63 o 5 9 0 3658.30 3584.96 79.90 o 7 9 0 599.15 598.33 33.31 o 9 9 0 364.08 380.92 61.58 o 0 10 0 540.92 567.75 51.97 o 2 10 0 245.28 231.77 42.50 o 4 10 0 722.59 648.72 38.84 o -19 1 1 6108.17 6277.05 109.23 o -17 1 1 2635.14 2601.85 52.13 o -15 1 1 1368.43 1416.75 32.34 o -13 1 1 18351.16 17985.43 245.43 o -11 1 1 3665.87 3806.59 50.15 o -9 1 1 13373.83 13963.89 157.86 o -7 1 1 28080.28 29008.13 318.44 o -5 1 1 6754.18 6912.94 84.79 o -3 1 1 15412.20 15630.64 307.12 o -1 1 1 43428.79 40757.14 570.34 o 1 1 1 51.48 60.54 3.54 o 3 1 1 19960.32 19683.38 237.15 o 5 1 1 46717.91 45266.03 517.59 o 7 1 1 1087.00 1110.87 19.74 o 9 1 1 14385.30 14133.41 200.22 o 11 1 1 9849.90 9920.89 137.57 o 13 1 1 327.42 366.54 14.29 o 15 1 1 11268.81 11404.72 180.22 o 17 1 1 6145.13 6165.00 105.87 o -18 2 1 5594.10 5545.29 97.40 o -16 2 1 624.55 585.01 19.63 o -14 2 1 4192.80 4120.23 63.67 o -12 2 1 4817.08 4548.42 60.85 o -10 2 1 5877.97 5706.56 84.27 o -8 2 1 7298.77 7364.99 100.50 o -6 2 1 14488.50 15300.32 202.29 o -4 2 1 10694.03 11388.06 151.32 o -2 2 1 1169.11 1059.39 24.13 o 0 2 1 37235.29 36150.34 476.94 o 2 2 1 17905.25 17115.69 193.70 o 4 2 1 20490.85 19311.81 213.16 o 6 2 1 14229.39 14570.51 193.27 o 8 2 1 5526.67 5539.75 87.98 o 10 2 1 8122.78 8257.89 129.67 o 12 2 1 1013.01 1009.80 25.06 o 14 2 1 4524.99 4432.30 68.97 o 16 2 1 3114.50 3064.58 52.84 o 18 2 1 1074.33 1109.89 32.78 o -17 3 1 638.22 627.16 21.53 o -15 3 1 260.71 255.48 13.62 o -13 3 1 2977.33 2903.31 47.13 o -11 3 1 1844.58 1750.32 31.30 o -9 3 1 3343.16 3233.76 49.33 o -7 3 1 3868.43 4077.53 59.26 o -5 3 1 27.65 19.92 5.79 o -3 3 1 25159.84 26385.46 317.88 o -1 3 1 12202.63 12229.25 128.20 o 1 3 1 1028.87 979.48 20.65 o 3 3 1 7766.19 7891.42 84.03 o 5 3 1 1139.08 1033.91 18.15 o 7 3 1 27.27 21.63 5.64 o 9 3 1 4036.68 4156.75 70.17 o 11 3 1 857.20 791.16 22.39 o 13 3 1 234.66 204.86 14.14 o 15 3 1 1038.82 961.92 28.18 o 17 3 1 160.82 161.31 15.03 o -18 4 1 7376.96 7057.94 171.14 o -16 4 1 518.19 482.90 19.29 o -14 4 1 17510.85 17553.63 238.29 o -12 4 1 10321.06 10184.34 142.15 o -10 4 1 1518.76 1457.62 28.67 o -8 4 1 16776.34 16993.84 228.09 o -6 4 1 7122.10 7448.20 116.21 o -4 4 1 8135.89 8664.78 108.88 o -2 4 1 17275.54 17480.98 216.55 o 0 4 1 16785.68 17946.25 187.51 o 2 4 1 9925.41 10095.39 110.31 o 4 4 1 24282.55 24846.63 274.74 o 6 4 1 738.77 742.03 13.06 o 8 4 1 17207.15 17561.86 234.99 o 10 4 1 19970.58 20167.50 307.86 o 12 4 1 152.48 138.89 12.78 o 14 4 1 7479.01 7316.08 122.50 o 16 4 1 5204.57 5200.87 83.45 o -17 5 1 68.21 79.39 15.70 o -15 5 1 1835.56 1782.58 37.47 o -13 5 1 2126.87 1956.18 39.13 o -11 5 1 185.62 149.76 12.92 o -9 5 1 2604.99 2593.01 44.67 o -7 5 1 409.37 382.98 15.07 o -5 5 1 408.43 434.11 26.32 o -3 5 1 3430.96 3363.27 52.58 o -1 5 1 8858.34 8622.69 121.37 o 1 5 1 524.71 511.03 11.31 o 3 5 1 1607.28 1580.11 21.69 o 5 5 1 7947.28 8051.44 100.87 o 7 5 1 290.37 300.53 12.98 o 9 5 1 4135.89 3838.66 122.30 o 11 5 1 1696.11 1703.16 38.67 o 13 5 1 44.97 95.23 26.09 o 15 5 1 994.84 984.90 32.39 o -16 6 1 3.16 0.90 15.81 o -14 6 1 6026.89 5911.52 105.48 o -12 6 1 414.91 441.93 20.70 o -10 6 1 1637.26 1550.22 33.28 o -8 6 1 12663.03 12798.82 177.29 o -6 6 1 629.27 589.58 19.27 o -4 6 1 2310.62 2220.01 43.64 o -2 6 1 13019.67 12778.74 147.77 o 0 6 1 1163.34 1106.58 19.86 o 2 6 1 3770.45 3610.10 46.25 o 4 6 1 15355.69 15940.06 277.64 o 6 6 1 469.71 484.82 19.69 o 8 6 1 2177.79 2137.37 44.89 o 10 6 1 4274.10 4153.52 97.24 o 12 6 1 211.34 227.72 18.24 o 14 6 1 1560.70 1485.26 48.36 o -13 7 1 10072.92 10113.92 259.79 o -11 7 1 461.58 461.86 24.29 o -9 7 1 11144.69 11028.52 156.20 o -7 7 1 5824.41 5845.95 124.84 o -5 7 1 815.53 764.28 30.67 o -3 7 1 8763.80 8614.92 147.59 o -1 7 1 7188.88 6870.39 90.80 o 1 7 1 19.33 30.47 8.79 o 3 7 1 15169.84 15161.26 205.37 o 5 7 1 9061.19 8945.44 202.97 o 7 7 1 2150.53 2144.92 53.58 o 9 7 1 16914.18 16440.08 321.28 o 11 7 1 1148.32 1147.77 57.15 o 13 7 1 1664.11 1618.62 66.18 o -12 8 1 117.30 61.72 24.07 o -10 8 1 128.83 112.22 18.77 o -8 8 1 312.20 311.25 20.77 o -6 8 1 533.57 478.32 24.62 o -4 8 1 679.30 638.13 25.28 o -2 8 1 434.27 440.17 20.50 o 0 8 1 1475.49 1402.03 43.27 o 2 8 1 373.34 351.80 26.57 o 4 8 1 661.95 617.88 28.22 o 6 8 1 760.60 741.46 31.84 o 8 8 1 24.16 12.72 16.46 o 10 8 1 281.66 270.62 25.17 o -9 9 1 5744.16 5908.15 145.45 o -7 9 1 3330.32 3450.70 68.47 o -5 9 1 3.07 3.54 15.46 o -3 9 1 5646.46 5793.68 99.29 o -1 9 1 5824.32 5851.80 113.55 o 1 9 1 0.75 -19.39 19.91 o 3 9 1 7618.41 7997.29 153.52 o 5 9 1 6312.74 6344.03 126.31 o 7 9 1 359.59 344.84 31.30 o -4 10 1 688.61 650.63 58.39 o -2 10 1 3629.72 3879.83 105.13 o 0 10 1 1660.89 1731.70 60.52 o 2 10 1 2533.71 2565.31 108.52 o -18 0 2 260.79 289.17 25.19 o -16 0 2 13480.83 13474.07 297.62 o -14 0 2 8460.24 8722.53 281.48 o -12 0 2 5252.68 5571.00 103.22 o -10 0 2 36221.55 37397.39 545.70 o -8 0 2 1470.32 1379.81 31.12 o -6 0 2 42942.57 42893.15 917.93 o -4 0 2 104556.74 92874.63 2380.69 o -2 0 2 247.68 262.72 9.51 o 0 0 2 3929.32 4302.76 115.53 o 2 0 2 23782.25 24240.29 515.06 o 4 0 2 9329.28 9287.97 275.48 o 6 0 2 6799.93 6290.78 119.20 o 8 0 2 25733.43 25781.24 544.98 o 10 0 2 8460.62 8802.03 194.50 o 12 0 2 6676.51 6512.31 121.98 o 14 0 2 10403.94 10776.12 385.03 o 16 0 2 75.38 108.35 19.57 o 18 0 2 5064.99 5283.00 134.88 o -19 1 2 412.09 438.35 24.42 o -17 1 2 2394.47 2295.82 47.30 o -15 1 2 4190.83 4219.55 73.05 o -13 1 2 2161.06 2010.25 34.20 o -11 1 2 2033.47 1982.13 26.76 o -9 1 2 5044.29 5221.77 56.80 o -7 1 2 43.56 44.43 3.99 o -5 1 2 9578.82 10569.02 110.24 o -3 1 2 2232.86 2253.14 24.75 o -1 1 2 0.99 -4.69 4.69 o 1 1 2 5664.52 6133.19 75.27 o 3 1 2 2238.82 2424.11 46.86 o 5 1 2 4453.43 4594.26 63.40 o 7 1 2 12898.08 13109.24 151.33 o 9 1 2 1117.54 1035.28 48.17 o 11 1 2 1685.33 1565.98 28.46 o 13 1 2 3481.67 3352.03 60.01 o 15 1 2 295.17 295.52 16.31 o 17 1 2 885.66 941.27 29.78 o -18 2 2 10.67 13.97 13.42 o -16 2 2 5058.42 4934.63 76.03 o -14 2 2 5343.50 5282.98 70.69 o -12 2 2 930.74 927.46 18.26 o -10 2 2 12746.73 12852.50 167.16 o -8 2 2 4321.16 4205.30 60.13 o -6 2 2 765.31 710.84 12.11 o -4 2 2 3543.78 3256.20 41.09 o -2 2 2 3603.89 4080.51 49.01 o 0 2 2 312.45 272.76 7.77 o 2 2 2 2225.37 1955.21 24.26 o 4 2 2 2631.86 2640.58 34.80 o 6 2 2 777.10 721.49 12.70 o 8 2 2 8265.61 8437.29 161.53 o 10 2 2 1750.86 1727.32 34.66 o 12 2 2 5912.92 5825.62 96.37 o 14 2 2 10952.95 11082.65 175.82 o 16 2 2 183.57 194.06 16.25 o 18 2 2 2253.59 2202.53 99.95 o -17 3 2 4074.62 3854.80 63.61 o -15 3 2 8885.77 8834.22 127.43 o -13 3 2 800.77 743.67 17.77 o -11 3 2 15306.81 15234.80 205.26 o -9 3 2 32640.56 33585.21 441.72 o -7 3 2 276.69 257.15 7.92 o -5 3 2 47940.13 48499.93 769.69 o -3 3 2 30631.11 31166.84 511.92 o -1 3 2 886.69 955.65 19.94 o 1 3 2 60087.17 58785.09 932.42 o 3 3 2 19386.29 19271.34 269.44 o 5 3 2 16.28 36.78 7.07 o 7 3 2 24952.95 25649.13 345.40 o 9 3 2 10470.40 10238.54 160.25 o 11 3 2 3902.79 3695.99 65.56 o 13 3 2 9885.40 9853.52 157.99 o 15 3 2 2190.94 2203.42 47.47 o 17 3 2 2787.06 2862.88 55.74 o -18 4 2 0.24 4.93 13.85 o -16 4 2 729.92 688.18 22.16 o -14 4 2 343.12 343.36 14.27 o -12 4 2 62.77 63.17 9.93 o -10 4 2 1386.91 1301.89 27.03 o -8 4 2 867.66 841.78 20.28 o -6 4 2 3.31 4.06 7.14 o -4 4 2 4113.45 4205.99 81.07 o -2 4 2 5.17 -0.45 5.36 o 0 4 2 3864.70 3939.54 57.62 o 2 4 2 2103.61 2185.86 40.49 o 4 4 2 1701.64 1718.64 49.41 o 6 4 2 7735.15 7700.28 139.71 o 8 4 2 62.67 61.74 9.85 o 10 4 2 1527.94 1466.47 39.12 o 12 4 2 1914.34 1819.21 40.26 o 14 4 2 33.30 40.48 13.33 o 16 4 2 344.16 356.61 21.99 o -17 5 2 1237.91 1157.69 31.05 o -15 5 2 8464.12 8482.33 113.47 o -13 5 2 1389.22 1287.59 30.37 o -11 5 2 2861.17 2806.25 48.59 o -9 5 2 23928.33 23875.55 319.76 o -7 5 2 197.00 195.21 11.84 o -5 5 2 6617.26 6891.80 98.28 o -3 5 2 19182.74 19241.25 259.24 o -1 5 2 426.70 399.61 10.70 o 1 5 2 13222.73 13041.03 161.89 o 3 5 2 14761.38 14809.82 298.63 o 5 5 2 613.12 571.47 17.78 o 7 5 2 13132.89 13083.94 203.45 o 9 5 2 10269.48 10282.95 205.85 o 11 5 2 4145.09 3919.31 71.88 o 13 5 2 9048.08 9204.94 151.94 o 15 5 2 3451.57 3565.74 89.97 o -16 6 2 3037.15 2982.39 132.41 o -14 6 2 3461.64 3413.45 61.03 o -12 6 2 450.73 416.85 18.97 o -10 6 2 12728.19 12739.85 178.15 o -8 6 2 6274.92 6057.53 90.43 o -6 6 2 1370.22 1369.78 29.41 o -4 6 2 25869.52 26853.23 463.20 o -2 6 2 1783.22 1604.65 27.87 o 0 6 2 5915.90 5361.74 86.94 o 2 6 2 24103.86 23659.66 288.79 o 4 6 2 2542.71 2505.49 46.57 o 6 6 2 7370.78 7225.48 136.49 o 8 6 2 9608.14 9403.76 228.52 o 10 6 2 47.48 66.00 15.88 o 12 6 2 6168.96 6174.23 124.73 o 14 6 2 4351.35 4259.63 192.88 o -15 7 2 335.99 346.00 53.01 o -13 7 2 320.42 319.24 20.28 o -11 7 2 26.26 36.21 13.87 o -9 7 2 534.65 545.94 20.91 o -7 7 2 39.55 34.09 11.72 o -5 7 2 909.04 896.41 24.27 o -3 7 2 2243.35 2224.00 40.34 o -1 7 2 144.58 128.11 10.90 o 1 7 2 495.67 457.74 16.03 o 3 7 2 1103.97 1092.22 25.26 o 5 7 2 42.47 34.61 14.23 o 7 7 2 1317.66 1288.44 39.97 o 9 7 2 804.99 759.38 32.33 o 11 7 2 4.56 3.92 21.82 o -12 8 2 48.93 54.16 23.17 o -10 8 2 6807.68 7127.08 153.17 o -8 8 2 5523.80 5497.37 89.01 o -6 8 2 1383.68 1387.35 32.16 o -4 8 2 17697.22 17918.09 292.63 o -2 8 2 3672.93 3485.99 75.51 o 0 8 2 1836.46 1802.05 32.82 o 2 8 2 12768.19 13268.83 253.79 o 4 8 2 2057.98 1957.58 50.73 o 6 8 2 6104.06 6151.10 122.38 o 8 8 2 11813.43 12082.91 276.47 o 10 8 2 649.82 653.60 39.68 o -9 9 2 3214.77 3273.28 114.32 o -7 9 2 271.71 268.19 21.04 o -5 9 2 857.62 838.95 30.58 o -3 9 2 2836.54 2777.28 56.92 o -1 9 2 0.10 -16.54 16.54 o 1 9 2 616.13 587.10 46.05 o 3 9 2 1499.14 1512.74 54.82 o 5 9 2 4.13 35.55 21.57 o 7 9 2 1389.76 1342.11 54.96 o -4 10 2 1569.01 1588.40 73.76 o -2 10 2 571.73 589.08 59.11 o 0 10 2 1137.69 1158.37 74.01 o -19 1 3 4664.69 4683.91 85.26 o -17 1 3 11123.40 11044.21 175.90 o -15 1 3 78.85 70.40 10.76 o -13 1 3 11040.65 11190.80 139.53 o -11 1 3 10201.98 10385.66 119.49 o -9 1 3 1354.46 1319.78 19.06 o -7 1 3 15250.82 15951.91 165.93 o -5 1 3 18577.67 18777.95 194.58 o -3 1 3 99.25 109.33 3.32 o -1 1 3 29988.37 29561.69 437.93 o 1 1 3 32554.83 31740.79 435.45 o 3 1 3 125.28 76.75 7.59 o 5 1 3 24935.15 24425.35 395.31 o 7 1 3 10697.54 11159.73 140.67 o 9 1 3 299.89 319.71 11.08 o 11 1 3 25620.28 25659.15 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